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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Individual-specific multi-scale finite element simulation of cortical bone of human proximal femur

We present an innovative method to perform multi-scale finite element analyses of the cortical component of the femur using the individual’s (1) computed tomography scan; and (2) a bone specimen obtained in conjunction with orthopedic surgery. The method enables study of micro-structural characteristics regulating strains and stresses under physiological loading conditions. The analysis of the micro-structural scenarios that cause variation of strain and stress is the first step in understanding the elevated strains and stresses in bone tissue, which are indicative of higher likelihood of micro-crack formation in bone, implicated in consequent remodeling or macroscopic bone fracture. Evidence that micro-structure varies with clinical history and contributes in significant, but poorly understood, ways to bone function, motivates the method’s development, as does need for software tools to investigate relationships between macroscopic loading and micro-structure. Three applications – varying region of interest, bone mineral density, and orientation of collagen type I, illustrate the method. We show, in comparison between physiological loading and simple compression of a patient’s femur, that strains computed at the multi-scale model’s micro-level: (i) differ; and (ii) depend on local collagen-apatite orientation and degree of calcification. Our findings confirm the strain concentration role of osteocyte lacunae, important for mechano-transduction. We hypothesize occurrence of micro-crack formation, leading either to remodeling or macroscopic fracture, when the computed strains exceed the elastic range observed in micro-structural testing.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

PDB-IHM: A System for Deposition, Curation, Validation, and Dissemination of Integrative Structures

Structures of many large biomolecular assemblies are now being determined using integrative approaches. In these approaches, information derived from multiple experimental and computational methods is combined to compute three-dimensional structures of multi-protein complexes and other macromolecular machines. A standalone prototype data resource for integrative structures called PDB-Dev was built, based on recommendations of the Integrative and Hybrid Methods (IHM) Task Force of the Worldwide Protein Data Bank (wwPDB). This effort included developing data standards and software tools for collecting, curating, validating, visualizing, archiving, and disseminating integrative structures that span diverse spatiotemporal scales and conformational states. Mechanisms have been created to validate integrative structures based on the experimental data underpinning them. Building upon this foundational framework, PDB-Dev has been further expanded to handle large dynamic macromolecular systems and integrative structures that combine, for example, experimental restraints with atomic coordinates computed by machine learning algorithms. Data standards and supporting tools have also been extended to capture information about biomolecular dynamics, such as conformational transitions and related kinetic data derived from biophysical methods. Recently, PDB-Dev was unified with the PDB archive and rebranded as PDB-IHM (pdb-ihm.org), further promoting FAIR (Findable, Accessible, Interoperable, and Reusable) principles of data stewardship for integrative structural biology.

IHMCIF↗
DOE OSTI2025

rcsb-api : Python Toolkit for Streamlining Access to RCSB Protein Data Bank APIs

The Protein Data Bank (PDB) was founded in 1971 as the first open-access digital data resource in biology to serve as the single global archive for three-dimensional (3D) macromolecular structure data. Current PDB holdings exceed 230,000 experimentally determined structures of proteins, nucleic acids, viruses, and macromolecular machines. The RCSB Protein Data Bank RCSB.org research-focused web portal facilitates search, analyses, and visualization of every PDB structure along with more than one million Computed Structure Models from AlphaFold DB and the ModelArchive. It is powered by a set of publicly available Application Programming Interfaces (APIs) that both support RCSB.org users and provide programmatic access to PDB data. Given the breadth and levels of granularity encompassed in this rich data collection, efficiently accessing the information programmatically may be challenging for new users. RCSB PDB has developed a Python software package, rcsb-api , that facilitates easy and efficient use of RCSB PDB APIs within a Python environment. This software tool is designed to streamline access to the extensive corpus of data housed within the PDB, enabling researchers to search, retrieve, and analyze 3D biostructure data seamlessly. Its use will accelerate research in structural biology, molecular biology and biochemistry, drug discovery, and bioinformatics by providing more efficient tools for data integration and analysis. The new toolkit is available on GitHub (github.com/rcsb/py-rcsb-api) and published to the public Python package repository (PyPI) to foster wider usage and support basic and applied research in fundamental biology, biomedicine, and the energy sciences.

FAIR principles↗
DOE OSTI2021

Modeling fission product diffusion in TRISO fuel particles with BISON

Diffusion of fission products in intact TRISO particles depends on particle geometry, fission product source rates, time, temperature, and temperature-dependent diffusion coefficients. Simulating this diffusion process requires models for source rates and diffusion coefficients, plus computation of the temperature field if not prescribed. In addition, simulation quality depends on discretization of the geometry, appropriate time stepping, and the accuracy of the solution method. In this paper, we explore the simulation of fission product diffusion in TRISO fuel particles using the finite element method via the fuel performance code Bison. Recent material model development has occurred in Bison for each material present in tri-structural isotropic (TRISO) fuel particles: the buffer, inner pyrolytic carbon, silicon carbide, and outer pyrolytic carbon layers, as well as the fuel kernel. Also, new mesh generation and fission product release fraction capabilities have been added. Diffusion capabilities are shown to converge to the correct solution via formal verification tests. A large number of code benchmarking problems are also given, with good results, showing that Bison’s computed release fractions closely match those of other software tools. Finally, a significant validation effort is detailed in which fission product release, measured as part of the AGR-1 capsule experiments, is compared to Bison outputs. Bison outputs compare very well to the experimental data and to PARFUME results.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Tutorial: Crystal orientations and EBSD — Or which way is up?

Electron backscatter diffraction (EBSD) is an automated technique that can measure the orientation of crystals in a sample very rapidly. There are many sophisticated software packages that present measured data. Unfortunately, due to crystal symmetry and differences in the set-up of microscope and EBSD software, there may be accuracy issues when linking the crystal orientation to a particular microstructural feature. In this paper we outline a series of conventions used to describe crystal orientations and coordinate systems. These conventions have been used to successfully demonstrate that a consistent frame of reference is used in the sample, unit cell, pole figure and diffraction pattern frames of reference. We establish a coordinate system rooted in measurement of the diffraction pattern and subsequently link this to all other coordinate systems. A fundamental outcome of this analysis is to note that the beamshift coordinate system needs to be precisely defined for consistent 3D microstructure analysis. This is supported through a series of case studies examining particular features of the microscope settings and/or unambiguous crystallographic features. These case studies can be generated easily in most laboratories and represent an opportunity to demonstrate confidence in use of recorded orientation data. Finally, we include a simple software tool, written in both MATLAB® and Python, which the reader can use to compare consistency with their own microscope set-up and which may act as a springboard for further offline analysis. - Highlights: • Presentation of conventions used to describe crystal orientations • Three case studies that outline how conventions are consistent • Demonstrates a pathway for calibration and validation of EBSD based orientation measurements • EBSD computer code supplied for validation by the reader.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Key insights from US Department of Energy Better Plants workforce development bootcamps (2022–2025)

This study examines the effectiveness of the US Department of Energy’s Better Plants Program Bootcamps, which are designed to enhance participants’ technical skills in improving energy efficiency and optimizing operations in manufacturing facilities. Through the analysis of survey data collected from 529 participants across 9 bootcamps, the research investigates the motivations, benefits, and demographic trends of attendees. The findings reveal that skill acquisition and improvement are primary drivers for participation, with key benefits including hands-on training on diagnostic equipment and software tools, networking opportunities, and access to technical resources. The analysis shows strong participation from sectors characterized by high energy consumption and employment, such as chemical and transportation equipment manufacturing. Over 50% of participants have job titles that include “EHS” or “Energy” showing their key roles in leading energy efficiency and energy management efforts in manufacturing. Furthermore, the analysis highlights the distribution of participants across managerial, engineering, and technical roles, revealing a higher representation of managers and engineers. This observation suggests a need for targeted outreach to engage technicians, equipment operators, maintenance staff, and floor workers to ensure comprehensive workforce development. The post-bootcamp survey showed that the participants highly valued the opportunities for peer learning and idea exchange, and the benefits they gained from them. This research contributes to the advancement of manufacturing education by demonstrating the efficacy of specialized training in addressing critical industry challenges and fostering a more competent and empowered workforce.

Energy efficiency↗
DOE OSTI2014

The Activities of the European Consortium on Nuclear Data Development and Analysis for Fusion

This paper presents an overview of the activities of the European Consortium on Nuclear Data Development and Analysis for Fusion. The Consortium combines available European expertise to provide services for the generation, maintenance, and validation of nuclear data evaluations and data files relevant for ITER, IFMIF and DEMO, as well as codes and software tools required for related nuclear calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Developments of the EXFOR Database: Possible New Formats

The EXFOR database is a collection of experimental nuclear reaction data, maintained by the IAEA on behalf of the International Network of Nuclear Reaction Data Centres (NRDC). The format for the storage of such data was first described in 1969 and while there have been many incremental changes over the years so that the format is now capable of containing a very wide range of measurement results, there is a growing realisation that a major change is required. Consequently the IAEA Nuclear Data Section (NDS) organised a Consultant's Meeting on ‘Further Development of EXFOR’ in 2012. This was an opportunity for a range of international experts to discuss ways of improving EXFOR and while this focused on new formats there was also discussion on ways of storing new data, new output formats and software tools such as editors. This paper will discuss recent and proposed changes to enable new quantities to be stored (such as coincidence measurements and covariances), the range of output formats available (e.g. C4 and X4+) which make interaction with the data more user friendly and the possible use of XML to modernise the database.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

The ADAQ framework: An integrated toolkit for data acquisition and analysis with real and simulated radiation detectors

Here, the ADAQ framework is a collection of software tools that is designed to streamline the acquisition and analysis of radiation detector data produced in modern digital data acquisition (DAQ) systems and in Monte Carlo detector simulations. The purpose of the framework is to maximize user scientific pro-ductivity by minimizing the effort and expertise required to fully utilize radiation detectors in a variety of scientific and engineering disciplines. By using a single set of tools to span the real and simulation domains, the framework eliminates redundancy and provides an integrated workflow for high-fidelity comparison between experimental and simulated detector performance. Built on the ROOT data analysis framework, the core of the ADAQ framework is a set of Cþþ and Python libraries that enable high-level control of digital DAQ systems and detector simulations with data stored into standardized binary ROOT files for further analysis. Two graphical user interface programs utilize the libraries to create powerful tools: ADAQAcquisition handles control and readout of real-world DAQ systems and ADAQAnalysis provides data analysis and visualization methods for experimental and simulated data. At present, the ADAQ framework supports digital DAQ hardware from CAEN S.p.A. and detector simulations performed in Geant4; however, the modular design will facilitate future extension to other manufacturers and simulation platforms.

detector simulation↗
DOE OSTI2017

Precision analysis of the photomultiplier response to ultra low signals

Here, a new computational model for the description of the photon detector response functions measured in conditions of low light is presented, together with examples of the observed photomultiplier signal amplitude distributions, successfully described using the parameterized model equation. In extension to the previously known approximations, the new model describes the underlying discrete statistical behavior of the photoelectron cascade multiplication processes in photon detectors with complex non-uniform gain structure of the first dynode. Important features of the model include the ability to represent the true single-photoelectron spectra from different photomultipliers with a variety of parameterized shapes, reflecting the variability in the design and in the individual parameters of the detectors. The new software tool is available for evaluation of the detectors’ performance, response, and efficiency parameters that may be used in various applications including the ultra low background experiments such as the searches for Dark Matter and rare decays, underground neutrino studies, optimizing operations of the Cherenkov light detectors, help in the detector selection procedures, and in the experiment simulations.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Asymmetric errors

We present a procedure for handling asymmetric errors. Many results in particle physics are presented as values with different positive and negative errors, and there is no consistent procedure for handling them. We consider the difference between errors quoted, using pdfs and using likelihoods, and the difference between the rms spread of a measurement and the 68% central confidence region. We provide a comprehensive analysis of the possibilities, and software tools to enable their use.

Asymmetric↗
DOE OSTI2015

Analyzing simulation-based PRA data through traditional and topological clustering: A BWR station blackout case study

Here, dynamic probabilistic risk assessment (DPRA) methodologies couple system simulator codes (e.g., RELAP and MELCOR) with simulation controller codes (e.g., RAVEN and ADAPT). Whereas system simulator codes model system dynamics deterministically, simulation controller codes introduce both deterministic (e.g., system control logic and operating procedures) and stochastic (e.g., component failures and parameter uncertainties) elements into the simulation. Typically, a DPRA is performed by sampling values of a set of parameters and simulating the system behavior for that specific set of parameter values. For complex systems, a major challenge in using DPRA methodologies is to analyze the large number of scenarios generated, where clustering techniques are typically employed to better organize and interpret the data. In this paper, we focus on the analysis of two nuclear simulation datasets that are part of the risk-informed safety margin characterization (RISMC) boiling water reactor (BWR) station blackout (SBO) case study. We provide the domain experts a software tool that encodes traditional and topological clustering techniques within an interactive analysis and visualization environment, for understanding the structures of such high-dimensional nuclear simulation datasets. We demonstrate through our case study that both types of clustering techniques complement each other for enhanced structural understanding of the data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

SKA shakes hands with Summit

Recently, a full-scale data processing workflow (Fig. 1) of the Square Kilometre Array (SKA) Phase 1 was successfully executed on the world’s fastest supercomputer Summit, proving that scientists have the expertise, software tools and computing resources to process the SKA data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Parametric analysis on optimized design of hybrid solar power plants

There is increasing interest in utility-scale solar power plants with storage which can flexibly dispatch renewable energy to the grid. However, plant design possesses many degrees of freedom and non-obvious trade-offs in performance. Software tools can estimate or optimize the performance of a specific plant configuration under market and weather conditions of interest; the associated cost parameters and operating assumptions strongly influence estimates of plant performance and decisions regarding optimal sizing. We employ the National Renewable Energy Laboratory's Hybrid Optimization and Performance Platform, which incorporates optimal dispatch when evaluating plant performance, and investigate the sensitivity to weather and market conditions, operating limitations, and the presence of a capacity-based incentive. We demonstrate changes in plant performance and optimal sizing with respect to these inputs and discuss implications. Here results show that PV-with-battery designs are more profitable under our assumptions, but that designs including a concentrated solar power (CSP) system produce significantly greater annual energy; and that CSP-with-thermal energy storage designs maximizing the benefit-to-cost ratio have an input-dependent linear relationship between the CSP field solar multiple and the hours of storage as the project budget varies.

14 SOLAR ENERGY↗
DOE OSTI2014

An LCA model for waste incineration enhanced with new technologies for metal recovery and application to the case of Switzerland

Highlights: • An enhanced process-based LCA model for MSWI is featured and applied in case study. • LCA modeling of recent technological developments for metal recovery from fly ash. • Net release from Swiss MSWI 133 kg CO{sub 2}-eq/tonne waste from attributional LCA perspective. • Net savings from a consequential LCA perspective reach up to 303 kg CO{sub 2}-eq/tonne waste. • Impacts according to ReCiPe and CExD show similar pattern to climate change. - Abstract: A process model of municipal solid waste incinerators (MSWIs) and new technologies for metal recovery from combustion residues was developed. The environmental impact is modeled as a function of waste composition as well as waste treatment and material recovery technologies. The model includes combustion with a grate incinerator, several flue gas treatment technologies, electricity and steam production from waste heat recovery, metal recovery from slag and fly ash, and landfilling of residues and can be tailored to specific plants and sites (software tools can be downloaded free of charge). Application of the model to Switzerland shows that the treatment of one tonne of municipal solid waste results on average in 425 kg CO{sub 2}-eq. generated in the incineration process, and 54 kg CO{sub 2}-eq. accrue in upstream processes such as waste transport and the production of operating materials. Downstream processes, i.e. residue disposal, generates 5 kg CO{sub 2}-eq. Savings from energy recovery are in the range of 67 to 752 kg CO{sub 2}-eq. depending on the assumptions regarding the substituted energy production, while the recovery of metals from slag and fly ash currently results in a net saving of approximately 35 kg CO{sub 2}-eq. A similar impact pattern is observed when assessing the MSWI model for aggregated environmental impacts (ReCiPe) and for non-renewable resource consumption (cumulative exergy demand), except that direct emissions have less and no relevance, respectively, on the total score. The study illustrates that MSWI plants can be an important element of industrial ecology as they provide waste disposal services and can help to close material and energetic cycles.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

Polysialylated N-Glycans Identified in Human Serum Through Combined Developments in Sample Preparation, Separations and Electrospray ionization-mass spectrometry

The N-glycan diversity of human serum glycoproteins, i.e. the human blood serum N-glycome, is complex due to the range of glycan structures potentially synthesizable by human glycosylation enzymes. The reported glycome, however, is limited by methods of sample preparation, available analytical platforms, e.g., based upon electrospray ionization-mass spectrometry (ESI-MS), and software tools for data analysis. In this report, several improvements have been implemented in sample preparation and analysis to extend ESI-MS glycan characterization and to provide an improved view of glycan diversity. Sample preparation improvements include acidified, microwave-accelerated, PNGase F N-glycan release, and sodium borohydride reduction were optimized to improve quantitative yields and conserve the number of glycoforms detected. Two-stage desalting (during solid phase extraction and on the analytical column) increased the sensitivity by reducing analyte signal division between multiple reducing-end-forms or cation adducts. On-line separations were improved by using extended length graphitized carbon columns and adding TFA as an acid modifier to a formic acid/reversed phase gradient which provides additional resolving power and significantly improved desorption of both large and heavily sialylated glycans. To improve MS sensitivity and provide gentler ionization conditions at the source-MS interface, subambient pressure ionization with nanoelectrospray (SPIN) has been utilized. When method improvements are combined together with the Glycomics Quintavariate Informed Quantification (GlyQ-IQ) recently described1 these technologies demonstrate the ability to significantly extend glycan detection sensitivity and provide expanded glycan coverage. We demonstrate application of these advances in the context of the human serum glycome, and for which our initial observations include detection of a new class of heavily sialylated N-glycans, including polysialylated N-glycans.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2016

Data-Driven First-Principles Methods for the Study and Design of Alkali Superionic Conductors

We present a detailed exposition of how first-principles methods can be used to guide alkali superionic conductor (ASIC) study and design. Using the argyrodite Li 6 PS 5 Cl as a case study, we demonstrate how modern information technology (IT) infrastructure and software tools can facilitate the assessment of alkali superionic conductors in terms of various critical properties of interest such as phase and electrochemical stability and ionic conductivity. The emphasis is on well-documented, reproducible analysis code that can be readily generalized to other material systems and design problems. For our chosen Li 6 PS 5 Cl case study material, we show that Li excess is crucial to enhancing its conductivity by increasing the occupancy of interstitial sites that promote long-range Li + diffusion between cage-like frameworks. The predicted room-temperature conductivities and activation barriers are in reasonably good agreement with experimental values.

42 ENGINEERING↗
DOE OSTI2016

Characterization of Proteoforms with Unknown Post-translational Modifications Using the MIScore

Various proteoforms may be generated from a single gene due to primary structure alterations (PSAs) such as genetic variations, alternative splicing, and post-translational modifications (PTMs). Top-down mass spectrometry is capable of analyzing intact proteins and identifying patterns of multiple PSAs, making it the method of choice for studying complex proteoforms. In top-down proteomics, proteoform identification is often performed by searching tandem mass spectra against a protein sequence database that contains only one reference protein sequence for each gene or transcript variant in a proteome. Because of the incompleteness of the protein database, an identified proteoform may contain unknown PSAs compared with the reference sequence. Proteoform characterization is to identify and localize PSAs in a proteoform. Although many software tools have been proposed for proteoform identification by top-down mass spectrometry, the characterization of proteoforms in identified proteoform-spectrum matches still relies mainly on manual annotation. We propose to use the Modification Identification Score (MIScore), which is based on Bayesian models, to automatically identify and localize PTMs in proteoforms. Experiments showed that the MIScore is accurate in identifying and localizing one or two modifications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗